MMsINC Database Search


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MMsINC code: MMs02092955

Type: Neutral
Formula: C₉H₈ClN₃S

SMILES:

Clc1ccsc1-c1nc(nc(c1)C)N

InChI:

InChI=1/C9H8ClN3S/c1-5-4-7(13-9(11)12-5)8-6(10)2-3-14-8/h2-4H,1H3,(H2,11,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=0.104257 kcal/mol

Physical Properties
Molecular Weight: 225.703 g/mol	logS: -3.67577	SlogP: 2.74912	Reactive groups: 0

Topological Properties
Globularity: 0.00928821	Sterimol/B1: 2.17943	Sterimol/B2: 2.35666	Sterimol/B3: 2.51196
Sterimol/B4: 6.70032	Sterimol/L: 11.8854

Surface and Volume Properties
Accessible surface: 405.397	Positive charged surface: 200.321	Negative charged surface: 205.076	Volume: 192.625
Hydrophobic surface: 306.301	Hydrophilic surface: 99.096

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.