MMsINC Database Search


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MMsINC code: MMs00404136

Type: Neutral
Formula: C₁₄H₁₈N₄O₃S

SMILES:

S(=O)(=O)(Nc1ccc(cc1)C(=O)NCCCn1ccnc1)C

InChI:

InChI=1/C14H18N4O3S/c1-22(20,21)17-13-5-3-12(4-6-13)14(19)16-7-2-9-18-10-8-15-11-18/h3-6,8,10-11,17H,2,7,9H2,1H3,(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.6147 kcal/mol

Physical Properties
Molecular Weight: 322.389 g/mol	logS: -1.86333	SlogP: 1.3411	Reactive groups: 0

Topological Properties
Globularity: 0.0447093	Sterimol/B1: 2.23038	Sterimol/B2: 3.81051	Sterimol/B3: 4.971
Sterimol/B4: 5.04767	Sterimol/L: 18.2459

Surface and Volume Properties
Accessible surface: 576.485	Positive charged surface: 372.225	Negative charged surface: 204.26	Volume: 293.125
Hydrophobic surface: 400.017	Hydrophilic surface: 176.468

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