MMsINC Database Search


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MMsINC code: MMs02680988

Type: Neutral
Formula: C₁₆H₁₅ClN₄S

SMILES:

Clc1ccccc1CSc1nnc(n1CC)-c1cccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.0287 kcal/mol

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

Topological Properties
Globularity: 0.0460138	Sterimol/B1: 2.42497	Sterimol/B2: 3.40488	Sterimol/B3: 4.34399
Sterimol/B4: 6.82468	Sterimol/L: 18.1115

Surface and Volume Properties
Accessible surface: 558.778	Positive charged surface: 318.215	Negative charged surface: 240.563	Volume: 302.375
Hydrophobic surface: 460.855	Hydrophilic surface: 97.923

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.