MMsINC Database Search


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MMsINC code: MMs01054240

Type: Neutral
Formula: C₁₇H₁₇ClN₂O₃S₂

SMILES:

Clc1cccc(NS(=O)(=O)c2cc3N(CCSc3cc2)C(=O)C)c1C

InChI:

InChI=1/C17H17ClN2O3S2/c1-11-14(18)4-3-5-15(11)19-25(22,23)13-6-7-17-16(10-13)20(12(2)21)8-9-24-17/h3-7,10,19H,8-9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.487 kcal/mol

Physical Properties
Molecular Weight: 396.919 g/mol	logS: -5.21518	SlogP: 3.90782	Reactive groups: 0

Topological Properties
Globularity: 0.21922	Sterimol/B1: 3.59394	Sterimol/B2: 5.01988	Sterimol/B3: 5.73658
Sterimol/B4: 6.26172	Sterimol/L: 12.9979

Surface and Volume Properties
Accessible surface: 566.194	Positive charged surface: 284.071	Negative charged surface: 282.123	Volume: 335
Hydrophobic surface: 434.119	Hydrophilic surface: 132.075

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.