MMsINC Database Search


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MMsINC code: MMs03402312

Type: Neutral
Formula: C₁₃H₂₁N₄O₃S+

SMILES:

S(CCO)c1[n+](c2c([nH]1)N(C)C(=O)NC2=O)CCCCC

InChI:

InChI=1/C13H20N4O3S/c1-3-4-5-6-17-9-10(14-13(17)21-8-7-18)16(2)12(20)15-11(9)19/h18H,3-8H2,1-2H3,(H,15,19,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-8.6073 kcal/mol

Physical Properties
Molecular Weight: 313.402 g/mol	logS: -3.74995	SlogP: 1.1428	Reactive groups: 0

Topological Properties
Globularity: 0.0580071	Sterimol/B1: 2.80129	Sterimol/B2: 3.63536	Sterimol/B3: 6.66379
Sterimol/B4: 6.9471	Sterimol/L: 14.4978

Surface and Volume Properties
Accessible surface: 557.111	Positive charged surface: 421.732	Negative charged surface: 135.379	Volume: 289
Hydrophobic surface: 315.928	Hydrophilic surface: 241.183

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 3
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.