MMsINC Database Search


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MMsINC code: MMs00500421

Type: Neutral
Formula: C₁₇H₁₇N₃S

SMILES:

S=C1NN=C(N1Cc1ccccc1)CCc1ccccc1

InChI:

InChI=1/C17H17N3S/c21-17-19-18-16(12-11-14-7-3-1-4-8-14)20(17)13-15-9-5-2-6-10-15/h1-10H,11-13H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5742 kcal/mol

Physical Properties
Molecular Weight: 295.41 g/mol	logS: -4.77376	SlogP: 3.58937	Reactive groups: 0

Topological Properties
Globularity: 0.0879824	Sterimol/B1: 3.17244	Sterimol/B2: 3.60448	Sterimol/B3: 3.9648
Sterimol/B4: 6.5311	Sterimol/L: 14.6101

Surface and Volume Properties
Accessible surface: 541.355	Positive charged surface: 288.513	Negative charged surface: 252.842	Volume: 294.125
Hydrophobic surface: 407.387	Hydrophilic surface: 133.968

Pharmacophoric Properties
Hydrogen bond donors: 1	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.