MMsINC Database Search


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MMsINC code: MMs01053228

Type: Neutral
Formula: C₁₇H₁₃ClN₄OS

SMILES:

Clc1cc(ccc1)-c1oc(C)c(n1)CSc1[nH]c2cccnc2n1

InChI:

InChI=1/C17H13ClN4OS/c1-10-14(20-16(23-10)11-4-2-5-12(18)8-11)9-24-17-21-13-6-3-7-19-15(13)22-17/h2-8H,9H2,1H3,(H,19,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.4234 kcal/mol

Physical Properties
Molecular Weight: 356.837 g/mol	logS: -7.87533	SlogP: 5.13342	Reactive groups: 0

Topological Properties
Globularity: 0.0344922	Sterimol/B1: 2.15798	Sterimol/B2: 3.6409	Sterimol/B3: 3.79455
Sterimol/B4: 9.27976	Sterimol/L: 19.1925

Surface and Volume Properties
Accessible surface: 608.303	Positive charged surface: 323.157	Negative charged surface: 285.146	Volume: 316
Hydrophobic surface: 471.753	Hydrophilic surface: 136.55

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.