MMsINC Database Search


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MMsINC code: MMs02626227

Type: Neutral
Formula: C₁₀H₁₀ClN₅S

SMILES:

Clc1ccc(cc1)-c1nc(n(n1)C(=S)NC)N

InChI:

InChI=1/C10H10ClN5S/c1-13-10(17)16-9(12)14-8(15-16)6-2-4-7(11)5-3-6/h2-5H,1H3,(H,13,17)(H2,12,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.398 kcal/mol

Physical Properties
Molecular Weight: 267.744 g/mol	logS: -5.08345	SlogP: 1.5331	Reactive groups: 0

Topological Properties
Globularity: 0.00521768	Sterimol/B1: 2.32644	Sterimol/B2: 2.52967	Sterimol/B3: 2.57203
Sterimol/B4: 6.79437	Sterimol/L: 14.9431

Surface and Volume Properties
Accessible surface: 471.381	Positive charged surface: 254.534	Negative charged surface: 216.847	Volume: 228.875
Hydrophobic surface: 300.519	Hydrophilic surface: 170.862

Pharmacophoric Properties
Hydrogen bond donors: 2	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.