MMsINC Database Search


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MMsINC code: MMs00179473

Type: Neutral
Formula: C₁₈H₁₇N₃S

SMILES:

S(C)c1ccc(cc1)C1n2nc(cc2-c2c(N1)cccc2)C

InChI:

InChI=1/C18H17N3S/c1-12-11-17-15-5-3-4-6-16(15)19-18(21(17)20-12)13-7-9-14(22-2)10-8-13/h3-11,18-19H,1-2H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.697 kcal/mol

Physical Properties
Molecular Weight: 307.421 g/mol	logS: -5.03883	SlogP: 4.64832	Reactive groups: 0

Topological Properties
Globularity: 0.237891	Sterimol/B1: 2.24262	Sterimol/B2: 2.78468	Sterimol/B3: 5.40315
Sterimol/B4: 9.63691	Sterimol/L: 13.9362

Surface and Volume Properties
Accessible surface: 549.592	Positive charged surface: 306.931	Negative charged surface: 242.661	Volume: 297.875
Hydrophobic surface: 463.391	Hydrophilic surface: 86.201

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.