MMsINC Database Search


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MMsINC code: MMs01472611

Type: Neutral
Formula: C₁₇H₁₆ClN₃O₂S

SMILES:

Clc1ccc(cc1)CNC(=O)CSc1[nH]c2cc(OC)ccc2n1

InChI:

InChI=1/C17H16ClN3O2S/c1-23-13-6-7-14-15(8-13)21-17(20-14)24-10-16(22)19-9-11-2-4-12(18)5-3-11/h2-8H,9-10H2,1H3,(H,19,22)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.7633 kcal/mol

Physical Properties
Molecular Weight: 361.853 g/mol	logS: -6.15286	SlogP: 3.8998	Reactive groups: 0

Topological Properties
Globularity: 0.0244973	Sterimol/B1: 3.61753	Sterimol/B2: 3.61915	Sterimol/B3: 3.74301
Sterimol/B4: 6.19257	Sterimol/L: 21.1881

Surface and Volume Properties
Accessible surface: 635.93	Positive charged surface: 364.516	Negative charged surface: 271.413	Volume: 322
Hydrophobic surface: 484.491	Hydrophilic surface: 151.439

Pharmacophoric Properties
Hydrogen bond donors: 3	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.