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MMsINC code: MMs01910036

Type: Neutral
Formula: C₂₀H₂₄N₄O₃S

SMILES:

s1c(C(=O)C=2C(N(CCCN(C)C)C(=O)C=2O)c2cccnc2)c(nc1C)C

InChI:

InChI=1/C20H24N4O3S/c1-12-19(28-13(2)22-12)17(25)15-16(14-7-5-8-21-11-14)24(20(27)18(15)26)10-6-9-23(3)4/h5,7-8,11,16,26H,6,9-10H2,1-4H3/t16-/m1/s1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.7309 kcal/mol

Physical Properties
Molecular Weight: 400.503 g/mol	logS: -2.03235	SlogP: 2.78044	Reactive groups: 1

Topological Properties
Globularity: 0.195143	Sterimol/B1: 5.30146	Sterimol/B2: 5.83028	Sterimol/B3: 6.31168
Sterimol/B4: 6.42042	Sterimol/L: 16.5417

Surface and Volume Properties
Accessible surface: 676.324	Positive charged surface: 479.935	Negative charged surface: 196.389	Volume: 377.625
Hydrophobic surface: 549.336	Hydrophilic surface: 126.988

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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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