MMsINC Database Search


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MMsINC code: MMs02129970

Type: Neutral
Formula: C₁₂H₁₂ClN₃S

SMILES:

Clc1cc(-n2c(nnc2SC)C2CC2)ccc1

InChI:

InChI=1/C12H12ClN3S/c1-17-12-15-14-11(8-5-6-8)16(12)10-4-2-3-9(13)7-10/h2-4,7-8H,5-6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0288 kcal/mol

Physical Properties
Molecular Weight: 265.768 g/mol	logS: -4.35247	SlogP: 3.52	Reactive groups: 0

Topological Properties
Globularity: 0.172253	Sterimol/B1: 3.741	Sterimol/B2: 3.88267	Sterimol/B3: 4.67522
Sterimol/B4: 6.66948	Sterimol/L: 11.8548

Surface and Volume Properties
Accessible surface: 477.404	Positive charged surface: 230.888	Negative charged surface: 246.516	Volume: 243
Hydrophobic surface: 370.297	Hydrophilic surface: 107.107

Pharmacophoric Properties
Hydrogen bond donors: 0	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.