MMsINC Database Search


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MMsINC code: MMs01746682

Type: Neutral
Formula: C₁₆H₁₅ClN₄S

SMILES:

Clc1cc(ccc1)CSc1nnc(n1CC)-c1cccnc1

InChI:

InChI=1/C16H15ClN4S/c1-2-21-15(13-6-4-8-18-10-13)19-20-16(21)22-11-12-5-3-7-14(17)9-12/h3-10H,2,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.9177 kcal/mol

Physical Properties
Molecular Weight: 330.843 g/mol	logS: -5.75745	SlogP: 4.8385	Reactive groups: 0

Topological Properties
Globularity: 0.0466356	Sterimol/B1: 2.43199	Sterimol/B2: 3.40499	Sterimol/B3: 4.77759
Sterimol/B4: 6.8304	Sterimol/L: 18.1127

Surface and Volume Properties
Accessible surface: 566.649	Positive charged surface: 316.24	Negative charged surface: 250.41	Volume: 303.375
Hydrophobic surface: 465.402	Hydrophilic surface: 101.247

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.