MMsINC Database Search


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MMsINC code: MMs01217534

Type: Ionized
Formula: C₂₀H₃₀N₅O₂S+

SMILES:

S(Cc1oc(cc1)C(=O)NCC[NH+](C)C)c1nc(cc(n1)N1CCCC1)CC

InChI:

InChI=1/C20H29N5O2S/c1-4-15-13-18(25-10-5-6-11-25)23-20(22-15)28-14-16-7-8-17(27-16)19(26)21-9-12-24(2)3/h7-8,13H,4-6,9-12,14H2,1-3H3,(H,21,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.9421 kcal/mol

Physical Properties
Molecular Weight: 404.559 g/mol	logS: -4.90911	SlogP: 1.66517	Reactive groups: 0

Topological Properties
Globularity: 0.0757739	Sterimol/B1: 2.10258	Sterimol/B2: 2.82169	Sterimol/B3: 7.26299
Sterimol/B4: 9.01309	Sterimol/L: 19.8324

Surface and Volume Properties
Accessible surface: 765.885	Positive charged surface: 590.323	Negative charged surface: 175.562	Volume: 403.25
Hydrophobic surface: 554.447	Hydrophilic surface: 211.438

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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

search links for this molecule:

Parent related molecule:

MMs01217533
COMGENEX-ZINC06869110