MMsINC Database Search


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MMsINC code: MMs01348898

Type: Neutral
Formula: C₁₄H₂₁N₃S

SMILES:

S=C(NCCCC)NNC(=C)c1ccc(cc1)C

InChI:

InChI=1/C14H21N3S/c1-4-5-10-15-14(18)17-16-12(3)13-8-6-11(2)7-9-13/h6-9,16H,3-5,10H2,1-2H3,(H2,15,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.7099 kcal/mol

Physical Properties
Molecular Weight: 263.409 g/mol	logS: -4.18449	SlogP: 2.73452	Reactive groups: 1

Topological Properties
Globularity: 0.0122721	Sterimol/B1: 2.37494	Sterimol/B2: 2.51247	Sterimol/B3: 2.61729
Sterimol/B4: 8.42903	Sterimol/L: 16.1771

Surface and Volume Properties
Accessible surface: 546.737	Positive charged surface: 316.664	Negative charged surface: 230.073	Volume: 276.375
Hydrophobic surface: 391.593	Hydrophilic surface: 155.144

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 1	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.