MMsINC Database Search


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MMsINC code: MMs03539951

Type: Neutral
Formula: C₁₄H₁₆N₄O₃S

SMILES:

S(C(C(=O)NC(=O)N)C)C1=Nc2c(cccc2)C(=O)N1CC

InChI:

InChI=1/C14H16N4O3S/c1-3-18-12(20)9-6-4-5-7-10(9)16-14(18)22-8(2)11(19)17-13(15)21/h4-8H,3H2,1-2H3,(H3,15,17,19,21)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.8333 kcal/mol

Physical Properties
Molecular Weight: 320.373 g/mol	logS: -4.29481	SlogP: 1.4664	Reactive groups: 0

Topological Properties
Globularity: 0.0521203	Sterimol/B1: 2.05817	Sterimol/B2: 2.5596	Sterimol/B3: 4.71437
Sterimol/B4: 9.42225	Sterimol/L: 15.6294

Surface and Volume Properties
Accessible surface: 534.324	Positive charged surface: 329.678	Negative charged surface: 204.645	Volume: 285.375
Hydrophobic surface: 288.059	Hydrophilic surface: 246.265

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.