MMsINC Database Search


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MMsINC code: MMs00651058

Type: Neutral
Formula: C₂₁H₂₆N₂O₃S

SMILES:

s1c2CC(CCc2c(C(OCC)=O)c1NC(=O)c1ccncc1)C(C)(C)C

InChI:

InChI=1/C21H26N2O3S/c1-5-26-20(25)17-15-7-6-14(21(2,3)4)12-16(15)27-19(17)23-18(24)13-8-10-22-11-9-13/h8-11,14H,5-7,12H2,1-4H3,(H,23,24)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.076 kcal/mol

Physical Properties
Molecular Weight: 386.516 g/mol	logS: -5.92037	SlogP: 4.72304	Reactive groups: 0

Topological Properties
Globularity: 0.0433019	Sterimol/B1: 2.42413	Sterimol/B2: 2.48186	Sterimol/B3: 4.6867
Sterimol/B4: 10.3794	Sterimol/L: 17.8415

Surface and Volume Properties
Accessible surface: 663.624	Positive charged surface: 444.001	Negative charged surface: 219.623	Volume: 373.875
Hydrophobic surface: 508.558	Hydrophilic surface: 155.066

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1

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Ions/Tautomers related molecules: no related molecules available.