MMsINC Database Search


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MMsINC code: MMs00623693

Type: Neutral
Formula: C₁₇H₁₃ClN₂OS

SMILES:

Clc1ccc(cc1)-c1sc(NC(=O)C)c(n1)-c1ccccc1

InChI:

InChI=1/C17H13ClN2OS/c1-11(21)19-17-15(12-5-3-2-4-6-12)20-16(22-17)13-7-9-14(18)10-8-13/h2-10H,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.069 kcal/mol

Physical Properties
Molecular Weight: 328.823 g/mol	logS: -6.59035	SlogP: 5.0889	Reactive groups: 0

Topological Properties
Globularity: 0.0200733	Sterimol/B1: 2.4662	Sterimol/B2: 2.5236	Sterimol/B3: 3.03133
Sterimol/B4: 9.55478	Sterimol/L: 15.8415

Surface and Volume Properties
Accessible surface: 561.209	Positive charged surface: 266.904	Negative charged surface: 294.305	Volume: 297.125
Hydrophobic surface: 510.623	Hydrophilic surface: 50.586

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.