MMsINC Database Search


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MMsINC code: MMs01373959

Type: Neutral
Formula: C₁₄H₂₃N₃S

SMILES:

S=C(NC1CCCCC1)NCc1n(C)c(cc1)C

InChI:

InChI=1/C14H23N3S/c1-11-8-9-13(17(11)2)10-15-14(18)16-12-6-4-3-5-7-12/h8-9,12H,3-7,10H2,1-2H3,(H2,15,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.0738 kcal/mol

Physical Properties
Molecular Weight: 265.425 g/mol	logS: -2.86355	SlogP: 3.25592	Reactive groups: 1

Topological Properties
Globularity: 0.0523278	Sterimol/B1: 2.49134	Sterimol/B2: 2.97229	Sterimol/B3: 5.05995
Sterimol/B4: 5.12959	Sterimol/L: 16.7339

Surface and Volume Properties
Accessible surface: 535.13	Positive charged surface: 378.79	Negative charged surface: 156.34	Volume: 276.625
Hydrophobic surface: 437.57	Hydrophilic surface: 97.56

Pharmacophoric Properties
Hydrogen bond donors: 2	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.