MMsINC Database Search


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MMsINC code: MMs02131310

Type: Neutral
Formula: C₉H₁₂ClN₃S

SMILES:

Clc1cc(NC(=S)NN(C)C)ccc1

InChI:

InChI=1/C9H12ClN3S/c1-13(2)12-9(14)11-8-5-3-4-7(10)6-8/h3-6H,1-2H3,(H2,11,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.517 kcal/mol

Physical Properties
Molecular Weight: 229.735 g/mol	logS: -2.97042	SlogP: 2.103	Reactive groups: 0

Topological Properties
Globularity: 0.0703271	Sterimol/B1: 2.15875	Sterimol/B2: 3.67023	Sterimol/B3: 5.10195
Sterimol/B4: 5.32582	Sterimol/L: 12.5318

Surface and Volume Properties
Accessible surface: 440.979	Positive charged surface: 255.858	Negative charged surface: 185.12	Volume: 208.5
Hydrophobic surface: 355.614	Hydrophilic surface: 85.365

Pharmacophoric Properties
Hydrogen bond donors: 2	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.