MMsINC Database Search


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MMsINC code: MMs01155996

Type: Neutral
Formula: C₂₀H₂₅NO₄S

SMILES:

S(Oc1ccc(cc1)CN(Cc1ccccc1)C(=O)CCCC)(=O)(=O)C

InChI:

InChI=1/C20H25NO4S/c1-3-4-10-20(22)21(15-17-8-6-5-7-9-17)16-18-11-13-19(14-12-18)25-26(2,23)24/h5-9,11-14H,3-4,10,15-16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.1187 kcal/mol

Physical Properties
Molecular Weight: 375.489 g/mol	logS: -4.70596	SlogP: 4.2768	Reactive groups: 0

Topological Properties
Globularity: 0.0677545	Sterimol/B1: 2.34158	Sterimol/B2: 3.3759	Sterimol/B3: 3.6177
Sterimol/B4: 11.5261	Sterimol/L: 16.8042

Surface and Volume Properties
Accessible surface: 645.327	Positive charged surface: 373.467	Negative charged surface: 271.86	Volume: 360.375
Hydrophobic surface: 506.57	Hydrophilic surface: 138.757

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.