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CHEMDIV-ZINC03895998

MMsINC code: MMs00917721

Type: Neutral
Formula: C₂₁H₃₁NO₃S

SMILES:

S(CCC(NC(=O)c1ccc(cc1)C1CCC(CC1)CCC)C(O)=O)C

InChI:

InChI=1/C21H31NO3S/c1-3-4-15-5-7-16(8-6-15)17-9-11-18(12-10-17)20(23)22-19(21(24)25)13-14-26-2/h9-12,15-16,19H,3-8,13-14H2,1-2H3,(H,22,23)(H,24,25)/t15-,16-,19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.9234 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 377.549 g/mol	logS: -7.21414	SlogP: 4.6966	Reactive groups: 0

Topological Properties
Globularity: 0.0553057	Sterimol/B1: 2.44984	Sterimol/B2: 5.28924	Sterimol/B3: 5.49034
Sterimol/B4: 5.88733	Sterimol/L: 19.3645

Surface and Volume Properties
Accessible surface: 698.113	Positive charged surface: 460.354	Negative charged surface: 237.759	Volume: 382
Hydrophobic surface: 515.615	Hydrophilic surface: 182.498

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 0

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Ions/Tautomers related molecules

MMs00917722
CHEMDIV-ZINC03895998