MMsINC Database Search


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MMsINC code: MMs02625776

Type: Neutral
Formula: C₁₈H₁₇N₃S

SMILES:

S(C)c1ccc(cc1)-c1nc2n(CCC2)c1-c1ccncc1

InChI:

InChI=1/C18H17N3S/c1-22-15-6-4-13(5-7-15)17-18(14-8-10-19-11-9-14)21-12-2-3-16(21)20-17/h4-11H,2-3,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.3099 kcal/mol

Physical Properties
Molecular Weight: 307.421 g/mol	logS: -4.65419	SlogP: 4.54657	Reactive groups: 0

Topological Properties
Globularity: 0.0630112	Sterimol/B1: 2.49741	Sterimol/B2: 4.2287	Sterimol/B3: 4.69858
Sterimol/B4: 6.19008	Sterimol/L: 15.9046

Surface and Volume Properties
Accessible surface: 541.94	Positive charged surface: 367.54	Negative charged surface: 174.4	Volume: 300.875
Hydrophobic surface: 464.922	Hydrophilic surface: 77.018

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.